#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012868.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2012868_Fobs loop_ _publ_author_name 'Breydo, Leonid' 'Barnes, Charles L.' 'Gates, Kent S.' _publ_section_title ; Two (E,E)- and (Z,E)-thiazol-5-ylpenta-2,4-dienones ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o447 _journal_page_last o449 _journal_volume 58 _journal_year 2002 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 82.211 _cell_angle_beta 81.432 _cell_angle_gamma 72.166 _cell_length_a 5.2066 _cell_length_b 5.8762 _cell_length_c 15.3391 _exptl_crystal_F_000 180.00 _reflns_d_resolution_high 0.7800 _[local]_cod_data_source_file fr1371IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 65.82 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas 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o 0 -4 14 3.89 4.09 0.90 o 0 -3 14 4.41 4.42 0.82 o 1 -3 14 2.84 1.91 0.83 o 2 -3 14 5.09 5.19 0.86 o 0 -2 14 35.05 32.95 1.18 o 1 -2 14 7.44 6.11 0.86 o 2 -2 14 24.24 25.81 1.19 o 1 -1 14 42.41 45.59 1.27 o 3 5 14 19.48 18.10 0.67 o 4 5 14 50.90 52.96 1.05 o 0 -3 15 7.51 6.83 0.90 o 1 -3 15 3.27 3.16 1.06 o 1 -2 15 7.93 7.01 1.05 o 0 -3 16 11.89 14.20 1.05 o 1 -3 16 6.59 6.34 1.16 o 1 -2 16 3.94 3.98 0.90 o